2-[[5-(benzotriazol-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

C23H18N6OS — CID 1242125

IUPAC2-[[5-(benzotriazol-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESO=C(CSc1nnc(Cn2nnc3ccccc32)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C23H18N6OS/c30-21(17-9-3-1-4-10-17)16-31-23-26-25-22(29(23)18-11-5-2-6-12-18)15-28-20-14-8-7-13-19(20)24-27-28/h1-14H,15-16H2
InChIKeyQXUZXLRDMKPMPY-UHFFFAOYSA-N
MW426.51 g/mol
LogP4.04
Rot. Bonds7

About 2-[[5-(benzotriazol-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

2-[[5-(benzotriazol-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 1242125) has the molecular formula C23H18N6OS and a molecular weight of 426.51 g/mol. Its IUPAC name is 2-[[5-(benzotriazol-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[5-(benzotriazol-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID1242125
Molecular FormulaC23H18N6OS
Molecular Weight426.51 g/mol
Exact Mass426.13
IUPAC Name2-[[5-(benzotriazol-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESO=C(CSc1nnc(Cn2nnc3ccccc32)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C23H18N6OS/c30-21(17-9-3-1-4-10-17)16-31-23-26-25-22(29(23)18-11-5-2-6-12-18)15-28-20-14-8-7-13-19(20)24-27-28/h1-14H,15-16H2
InChIKeyQXUZXLRDMKPMPY-UHFFFAOYSA-N
XLogP4.04
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzotriazol-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[5-(benzotriazol-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 1242125) is 2-[[5-(benzotriazol-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[5-(benzotriazol-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[5-(benzotriazol-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is O=C(CSc1nnc(Cn2nnc3ccccc32)n1-c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[5-(benzotriazol-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is QXUZXLRDMKPMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6OS/c30-21(17-9-3-1-4-10-17)16-31-23-26-25-22(29(23)18-11-5-2-6-12-18)15-28-20-14-8-7-13-19(20)24-27-28/h1-14H,15-16H2.
What are the key properties of 2-[[5-(benzotriazol-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[5-(benzotriazol-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 426.51 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzotriazol-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 1242125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).